[Pw_forum] the potential of core electron

[wujianchun]

 Dear Dr Giuseppe Mattioli:

 

Could you tell me the details on using the 1s level of a He atom to align the potential.


My system is 64 atoms CdS supercell. Need we replace the Cd with He at the corner?How to get the 1S level of He in the output file?

 

Thanks a lot!

 

Regdards

Jianchun 

Department of physics
 Soochow university China.215006


 

 


From: jcwu.suda at hotmail.com
To: pw_forum at pwscf.org
Date: Thu, 29 Apr 2010 18:57:26 +0800
Subject: Re: [Pw_forum] the potential of core electron



Dear Dr Giuseppe Mattioli:
 
Many thanks!
I'll try the method.
 
Rgds
Jianchun 
 
> To: pw_forum at pwscf.org
> From: giuseppe.mattioli at mlib.ism.cnr.it
> Date: Thu, 29 Apr 2010 13:17:38 +0200
> Subject: Re: [Pw_forum] the potential of core electron
> 
> Dear Jianchun
> You cannot get the core levels in pseudopotential calculations. At least, you 
> cannot get such levels in a straightforward way. And you don't need! If your 
> host matrix is not close packed, try to use the 1s level of a He atom to 
> align the potential. The results can be often quite good...
> 
> Giuseppe
> 
> On Wednesday 28 April 2010 03:29:25 wujianchun wrote:
> > Dear All,
> >
> >
> > In order to align the potential between the defect supercell and perfect
> > supercell.
> >
> >
> >
> > I want to know the potential of core electrons(core-level).
> >
> > Could you tell me whether the PWSCF can provide the value of the potential
> > of core electrons?
> >
> >
> > Who knows how to get the core level of each atom after the scf calculation?
> >
> >
> > Thanks in advance!
> >
> > Rgds
> > Jianchun
> > Department of physics
> > Soochow university China.215006
> >
> > _________________________________________________________________
> > MSN十年回馈，每位用户可免费获得价值25元的卡巴斯基反病毒软件2010激活码，快来领取！
> > http://kaba.msn.com.cn/?k=1
> 
> 
> 
> -- 
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et 
> imprescriptibles de l'homme. Ces droits sont la libertè,
> la propriètè, la sùretè et la rèsistance à l'oppression.
> ********************************************************
> 
>    Giuseppe Mattioli                            
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
>    v. Salaria Km 29,300 - C.P. 10                
>    I 00016 - Monterotondo Stazione (RM)          
>    Tel + 39 06 90672836 - Fax +39 06 90672316    
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



搜索本应是彩色的,快来体验新一代搜索引擎-必应,精美图片每天换哦! 立即试用！ 		 	   		  
_________________________________________________________________
SkyDrive电子画册，带你领略精彩照片，分享“美”时“美”刻!
http://www.windowslive.cn/campaigns/e-magazine/ngmchina/?a=c
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100430/ca976c4a/attachment.html>